CID 465370

Schembl8855782

Structural Information

Molecular Formula
C22H24N2O2S2
SMILES
C1CCN(C1)C(=O)C2=CC=CC=C2SSC3=CC=CC=C3C(=O)N4CCCC4
InChI
InChI=1S/C22H24N2O2S2/c25-21(23-13-5-6-14-23)17-9-1-3-11-19(17)27-28-20-12-4-2-10-18(20)22(26)24-15-7-8-16-24/h1-4,9-12H,5-8,13-16H2
InChIKey
AXAMDLXRGAOKNH-UHFFFAOYSA-N
Compound name
[2-[[2-(pyrrolidine-1-carbonyl)phenyl]disulfanyl]phenyl]-pyrrolidin-1-ylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

13
Patents

412.12793 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.13521 198.3
[M+Na]+ 435.11715 203.3
[M-H]- 411.12065 207.8
[M+NH4]+ 430.16175 210.2
[M+K]+ 451.09109 197.7
[M+H-H2O]+ 395.12519 190.7
[M+HCOO]- 457.12613 205.7
[M+CH3COO]- 471.14178 206.3
[M+Na-2H]- 433.10260 190.5
[M]+ 412.12738 197.4
[M]- 412.12848 197.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe